MMsINC Database Search


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MMsINC code: MMs01262406

Type: Neutral
Formula: C₂₀H₂₂ClN₃O₅S

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CCCCC1)C(OCCNC(=O)c1ccncc1)=O

InChI:

InChI=1/C20H22ClN3O5S/c21-17-5-4-16(14-18(17)30(27,28)24-11-2-1-3-12-24)20(26)29-13-10-23-19(25)15-6-8-22-9-7-15/h4-9,14H,1-3,10-13H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2601 kcal/mol

Physical Properties
Molecular Weight: 451.931 g/mol	logS: -3.85094	SlogP: 2.4964	Reactive groups: 0

Topological Properties
Globularity: 0.0644689	Sterimol/B1: 3.41908	Sterimol/B2: 4.30716	Sterimol/B3: 5.84828
Sterimol/B4: 6.54214	Sterimol/L: 19.2754

Surface and Volume Properties
Accessible surface: 701.312	Positive charged surface: 446.415	Negative charged surface: 254.897	Volume: 390.75
Hydrophobic surface: 559.307	Hydrophilic surface: 142.005

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.